# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:54:43 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-nitrobenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(C=O)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 XXH  XXH  '4-nitrobenzaldehyde      '  ligand  16  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XXH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 XXH  O3  O  O      0  -0.363  -3.9712   0.5085   0.0039
 XXH  C4  C  CR6    0  -0.000  -1.7262  -0.2604  -0.0086
 XXH  C5  C  C1     0   0.133  -3.1964  -0.4156  -0.0043
 XXH  C6  C  CR16   0  -0.267  -0.9330  -1.4022  -0.0199
 XXH  C7  C  CR16   0  -0.251   0.4476  -1.2968  -0.0253
 XXH  C3  C  CR16   0  -0.257  -1.1367   1.0023  -0.0012
 XXH  C2  C  CR16   0  -0.254   0.2390   1.1246  -0.0047
 XXH  C1  C  CR6    0   0.264   1.0105  -0.0308  -0.0176
 XXH  O1  O  O      0  -0.369   3.1194  -0.9200  -0.0623
 XXH  O2  O  O     -1  -0.369   2.9369   1.2045   0.0107
 XXH  H1  H  H      0   0.211  -3.5489  -1.4609  -0.0094
 XXH  H2  H  HCR6   0   0.289  -1.3911  -2.3834  -0.0254
 XXH  H3  H  HCR6   0   0.308   1.0599  -2.1862  -0.0343
 XXH  H4  H  HCR6   0   0.287  -1.7522   1.8919   0.0079
 XXH  H5  H  HCR6   0   0.306   0.6954   2.1034   0.0021
 XXH  N1  N  N      1   0.333   2.4658   0.0939  -0.0234

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 XXH  O3  C5  double    1.206  0.020  1.206
 XXH  C5  C4  single    1.478  0.020  1.478
 XXH  C4  C6  aromatic  1.390  0.020  1.390
 XXH  C4  C3  aromatic  1.394  0.020  1.394
 XXH  C6  C7  aromatic  1.385  0.020  1.385
 XXH  C3  C2  aromatic  1.381  0.020  1.381
 XXH  C7  C1  aromatic  1.386  0.020  1.386
 XXH  C2  C1  aromatic  1.389  0.020  1.389
 XXH  C1  N1  single    1.461  0.020  1.461
 XXH  N1  O1  double    1.207  0.020  1.207
 XXH  N1  O2  single    1.207  0.020  1.207
 XXH  C5  H1  single    0.930  0.020  1.080
 XXH  C6  H2  single    0.930  0.020  1.080
 XXH  C7  H3  single    0.930  0.020  1.080
 XXH  C3  H4  single    0.930  0.020  1.080
 XXH  C2  H5  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 XXH  C3  C4  C6  120.19  3.000
 XXH  C3  C4  C5  121.05  3.000
 XXH  C6  C4  C5  118.76  3.000
 XXH  H1  C5  C4  114.66  3.000
 XXH  H1  C5  O3  121.39  3.000
 XXH  C4  C5  O3  123.95  3.000
 XXH  H2  C6  C7  119.39  3.000
 XXH  H2  C6  C4  120.18  3.000
 XXH  C7  C6  C4  120.43  3.000
 XXH  H3  C7  C1  121.48  3.000
 XXH  H3  C7  C6  120.18  3.000
 XXH  C1  C7  C6  118.33  3.000
 XXH  H4  C3  C2  119.60  3.000
 XXH  H4  C3  C4  120.30  3.000
 XXH  C2  C3  C4  120.10  3.000
 XXH  H5  C2  C1  121.27  3.000
 XXH  H5  C2  C3  120.07  3.000
 XXH  C1  C2  C3  118.66  3.000
 XXH  C2  C1  C7  122.29  3.000
 XXH  C2  C1  N1  118.84  3.000
 XXH  C7  C1  N1  118.87  3.000
 XXH  O2  N1  O1  124.24  3.000
 XXH  O2  N1  C1  117.86  3.000
 XXH  O1  N1  C1  117.90  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 XXH  CONST_01  C1  C7  C6  C4     0.00   0.0  0
 XXH  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 XXH  CONST_03  C2  C3  C4  C6     0.00   0.0  0
 XXH  CONST_04  C2  C1  C7  C6     0.00   0.0  0
 XXH  CONST_05  C3  C4  C6  C7     0.00   0.0  0
 XXH  CONST_06  C3  C2  C1  C7     0.00   0.0  0
 XXH  CONST_07  C7  C6  C4  C5   180.00   0.0  0
 XXH  CONST_08  C2  C3  C4  C5   180.00   0.0  0
 XXH  CONST_09  N1  C1  C7  C6   180.00   0.0  0
 XXH  CONST_10  C3  C2  C1  N1   180.00   0.0  0
 XXH  CONST_11  H3  C7  C6  C4   180.00   0.0  0
 XXH  CONST_12  H5  C2  C3  C4   180.00   0.0  0
 XXH  CONST_13  H4  C3  C4  C6   180.00   0.0  0
 XXH  CONST_14  H2  C6  C4  C3   180.00   0.0  0
 XXH  CONST_15  O1  N1  C1  C7     0.00   0.0  0
 XXH  CONST_16  O2  N1  C1  C7   180.00   0.0  0
 XXH  CONST_17  O1  N1  C1  C2   180.00   0.0  0
 XXH  CONST_18  O2  N1  C1  C2     0.00   0.0  0
 XXH  Var_01    C6  C4  C5  O3  -179.92  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 XXH  plan-1  C4  0.020
 XXH  plan-1  C5  0.020
 XXH  plan-1  C6  0.020
 XXH  plan-1  C7  0.020
 XXH  plan-1  C3  0.020
 XXH  plan-1  C2  0.020
 XXH  plan-1  C1  0.020
 XXH  plan-1  H2  0.020
 XXH  plan-1  H3  0.020
 XXH  plan-1  H4  0.020
 XXH  plan-1  H5  0.020
 XXH  plan-1  N1  0.020
 XXH  plan-2  C1  0.020
 XXH  plan-2  O1  0.020
 XXH  plan-2  O2  0.020
 XXH  plan-2  N1  0.020
 XXH  plan-3  O3  0.020
 XXH  plan-3  C4  0.020
 XXH  plan-3  C5  0.020
 XXH  plan-3  H1  0.020

